-
1
-
-
46849089254
-
Recent developments in fragment-based drug discovery
-
Congreve, M.; Chessari, G.; Tisi, D.; Woodhead, A. J. Recent developments in fragment-based drug discovery J. Med. Chem. 2008, 51, 3661-3680 10.1021/jm8000373
-
(2008)
J. Med. Chem.
, vol.51
, pp. 3661-3680
-
-
Congreve, M.1
Chessari, G.2
Tisi, D.3
Woodhead, A.J.4
-
2
-
-
79952382815
-
Fragment screening of stabilized G-protein-coupled receptors using biophysical methods
-
Congreve, M.; Rich, R. L.; Myszka, D. G.; Figaroa, F.; Siegal, G.; Marshall, F. H. Fragment screening of stabilized G-protein-coupled receptors using biophysical methods Methods Enzymol. 2011, 493, 115-136 10.1016/B978-0-12-381274-2.00005-4
-
(2011)
Methods Enzymol.
, vol.493
, pp. 115-136
-
-
Congreve, M.1
Rich, R.L.2
Myszka, D.G.3
Figaroa, F.4
Siegal, G.5
Marshall, F.H.6
-
3
-
-
84871572340
-
Fragment screening of GPCRs using biophysical methods: Identification of ligands of the adenosine A(2A) receptor with novel biological activity
-
Chen, D.; Errey, J. C.; Heitman, L. H.; Marshall, F. H.; Ijzerman, A. P.; Siegal, G. Fragment screening of GPCRs using biophysical methods: identification of ligands of the adenosine A(2A) receptor with novel biological activity ACS Chem. Biol. 2012, 7, 2064-2073 10.1021/cb300436c
-
(2012)
ACS Chem. Biol.
, vol.7
, pp. 2064-2073
-
-
Chen, D.1
Errey, J.C.2
Heitman, L.H.3
Marshall, F.H.4
Ijzerman, A.P.5
Siegal, G.6
-
4
-
-
84885440727
-
Discovery of beta2 Adrenergic Receptor Ligands Using Biosensor Fragment Screening of Tagged Wild-Type Receptor
-
Aristotelous, T.; Ahn, S.; Shukla, A. K.; Gawron, S.; Sassano, M. F.; Kahsai, A. W.; Wingler, L. M.; Zhu, X.; Tripathi-Shukla, P.; Huang, X. P.; Riley, J.; Besnard, J.; Read, K. D.; Roth, B. L.; Gilbert, I. H.; Hopkins, A. L.; Lefkowitz, R. J.; Navratilova, I. Discovery of beta2 Adrenergic Receptor Ligands Using Biosensor Fragment Screening of Tagged Wild-Type Receptor ACS Med. Chem. Lett. 2013, 4, 1005-1010 10.1021/ml400312j
-
(2013)
ACS Med. Chem. Lett.
, vol.4
, pp. 1005-1010
-
-
Aristotelous, T.1
Ahn, S.2
Shukla, A.K.3
Gawron, S.4
Sassano, M.F.5
Kahsai, A.W.6
Wingler, L.M.7
Zhu, X.8
Tripathi-Shukla, P.9
Huang, X.P.10
Riley, J.11
Besnard, J.12
Read, K.D.13
Roth, B.L.14
Gilbert, I.H.15
Hopkins, A.L.16
Lefkowitz, R.J.17
Navratilova, I.18
-
5
-
-
84866724912
-
Fragment screening at adenosine-A(3) receptors in living cells using a fluorescence-based binding assay
-
Stoddart, L. A.; Vernall, A. J.; Denman, J. L.; Briddon, S. J.; Kellam, B.; Hill, S. J. Fragment screening at adenosine-A(3) receptors in living cells using a fluorescence-based binding assay Chem. Biol. 2012, 19, 1105-1115 10.1016/j.chembiol.2012.07.014
-
(2012)
Chem. Biol.
, vol.19
, pp. 1105-1115
-
-
Stoddart, L.A.1
Vernall, A.J.2
Denman, J.L.3
Briddon, S.J.4
Kellam, B.5
Hill, S.J.6
-
6
-
-
33751547539
-
How many drug targets are there?
-
Overington, J. P.; Al-Lazikani, B.; Hopkins, A. L. How many drug targets are there? Nat. Rev. Drug Discovery 2006, 5, 993-996 10.1038/nrd2199
-
(2006)
Nat. Rev. Drug Discovery
, vol.5
, pp. 993-996
-
-
Overington, J.P.1
Al-Lazikani, B.2
Hopkins, A.L.3
-
7
-
-
67649494337
-
Transforming fragments into candidates: Small becomes big in medicinal chemistry
-
de Kloe, G. E.; Bailey, D.; Leurs, R.; de Esch, I. J. P. Transforming fragments into candidates: small becomes big in medicinal chemistry Drug Discovery Today 2009, 14, 630-646 10.1016/j.drudis.2009.03.009
-
(2009)
Drug Discovery Today
, vol.14
, pp. 630-646
-
-
De Kloe, G.E.1
Bailey, D.2
Leurs, R.3
De Esch, I.J.P.4
-
8
-
-
0035324944
-
Molecular complexity and its impact on the probability of finding leads for drug discovery
-
Hann, M. M.; Leach, A. R.; Harper, G. Molecular complexity and its impact on the probability of finding leads for drug discovery J. Chem. Inf. Model. 2001, 41, 856-864 10.1021/ci000403i
-
(2001)
J. Chem. Inf. Model.
, vol.41
, pp. 856-864
-
-
Hann, M.M.1
Leach, A.R.2
Harper, G.3
-
9
-
-
65349195698
-
Molecular docking and ligand specificity in fragment-based inhibitor discovery
-
Chen, Y.; Shoichet, B. K. Molecular docking and ligand specificity in fragment-based inhibitor discovery Nat. Chem. Biol. 2009, 5, 358-364 10.1038/nchembio.155
-
(2009)
Nat. Chem. Biol.
, vol.5
, pp. 358-364
-
-
Chen, Y.1
Shoichet, B.K.2
-
10
-
-
77955982439
-
Structural biology in fragment-based drug design
-
Murray, C. W.; Blundell, T. L. Structural biology in fragment-based drug design Curr. Opin. Struct. Biol. 2010, 20, 497-507 10.1016/j.sbi.2010.04.003
-
(2010)
Curr. Opin. Struct. Biol.
, vol.20
, pp. 497-507
-
-
Murray, C.W.1
Blundell, T.L.2
-
11
-
-
84872221774
-
Structure-function of the G protein-coupled receptor superfamily
-
Katritch, V.; Cherezov, V.; Stevens, R. C. Structure-function of the G protein-coupled receptor superfamily Annu. Rev. Pharmacol. Toxicol. 2013, 53, 531-556 10.1146/annurev-pharmtox-032112-135923
-
(2013)
Annu. Rev. Pharmacol. Toxicol.
, vol.53
, pp. 531-556
-
-
Katritch, V.1
Cherezov, V.2
Stevens, R.C.3
-
12
-
-
79960181417
-
Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
-
Dore, A. S.; Robertson, N.; Errey, J. C.; Ng, I.; Hollenstein, K.; Tehan, B.; Hurrell, E.; Bennett, K.; Congreve, M.; Magnani, F.; Tate, C. G.; Weir, M.; Marshall, F. H. Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine Structure 2011, 19, 1283-1293 10.1016/j.str.2011.06.014
-
(2011)
Structure
, vol.19
, pp. 1283-1293
-
-
Dore, A.S.1
Robertson, N.2
Errey, J.C.3
Ng, I.4
Hollenstein, K.5
Tehan, B.6
Hurrell, E.7
Bennett, K.8
Congreve, M.9
Magnani, F.10
Tate, C.G.11
Weir, M.12
Marshall, F.H.13
-
13
-
-
66149158600
-
Docking for fragment inhibitors of AmpC beta-lactamase
-
Teotico, D. G.; Babaoglu, K.; Rocklin, G. J.; Ferreira, R. S.; Giannetti, A. M.; Shoichet, B. K. Docking for fragment inhibitors of AmpC beta-lactamase Proc. Natl. Acad. Sci. U. S. A. 2009, 106, 7455-7460 10.1073/pnas.0813029106
-
(2009)
Proc. Natl. Acad. Sci. U. S. A.
, vol.106
, pp. 7455-7460
-
-
Teotico, D.G.1
Babaoglu, K.2
Rocklin, G.J.3
Ferreira, R.S.4
Giannetti, A.M.5
Shoichet, B.K.6
-
14
-
-
84887035754
-
Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor
-
Chen, D.; Ranganathan, A.; IJzerman, A. P.; Siegal, G.; Carlsson, J. Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor J. Chem. Inf. Model. 2013, 53, 2701-2714 10.1021/ci4003156
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 2701-2714
-
-
Chen, D.1
Ranganathan, A.2
Ijzerman, A.P.3
Siegal, G.4
Carlsson, J.5
-
15
-
-
82555187387
-
Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor
-
de Graaf, C.; Kooistra, A. J.; Vischer, H. F.; Katritch, V.; Kuijer, M.; Shiroishi, M.; Iwata, S.; Shimamura, T.; Stevens, R. C.; de Esch, I. J.; Leurs, R. Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor J. Med. Chem. 2011, 54, 8195-8206 10.1021/jm2011589
-
(2011)
J. Med. Chem.
, vol.54
, pp. 8195-8206
-
-
De Graaf, C.1
Kooistra, A.J.2
Vischer, H.F.3
Katritch, V.4
Kuijer, M.5
Shiroishi, M.6
Iwata, S.7
Shimamura, T.8
Stevens, R.C.9
De Esch, I.J.10
Leurs, R.11
-
16
-
-
84930228441
-
Structure-Based Virtual Screening for Fragment-Like Ligands of the G Protein-Coupled Histamine H4 Receptor
-
Istyastono, E. P.; Kooistra, A. J.; Vischer, H.; Kuijer, M.; Roumen, L.; Nijmeijer, S.; Smits, R.; de Esch, I.; Leurs, R.; de Graaf, C. Structure-Based Virtual Screening for Fragment-Like Ligands of the G Protein-Coupled Histamine H4 Receptor MedChemComm 2015, 6, 1003-1017 10.1039/C5MD00022J
-
(2015)
MedChemComm
, vol.6
, pp. 1003-1017
-
-
Istyastono, E.P.1
Kooistra, A.J.2
Vischer, H.3
Kuijer, M.4
Roumen, L.5
Nijmeijer, S.6
Smits, R.7
De Esch, I.8
Leurs, R.9
De Graaf, C.10
-
17
-
-
84895811180
-
Virtual fragment screening on GPCRs: A case study on dopamine D3 and histamine H4 receptors
-
Vass, M.; Schmidt, E.; Horti, F.; Keseru, G. M. Virtual fragment screening on GPCRs: a case study on dopamine D3 and histamine H4 receptors Eur. J. Med. Chem. 2014, 77, 38-46 10.1016/j.ejmech.2014.02.034
-
(2014)
Eur. J. Med. Chem.
, vol.77
, pp. 38-46
-
-
Vass, M.1
Schmidt, E.2
Horti, F.3
Keseru, G.M.4
-
18
-
-
33644770260
-
Adenosine receptors as therapeutic targets
-
Jacobson, K. A.; Gao, Z.-G. Adenosine receptors as therapeutic targets Nat. Rev. Drug Discovery 2006, 5, 247-264 10.1038/nrd1983
-
(2006)
Nat. Rev. Drug Discovery
, vol.5
, pp. 247-264
-
-
Jacobson, K.A.1
Gao, Z.-G.2
-
19
-
-
84875700546
-
Adenosine receptors as drug targets - What are the challenges?
-
Chen, J. F.; Eltzschig, H. K.; Fredholm, B. B. Adenosine receptors as drug targets - what are the challenges? Nat. Rev. Drug Discovery 2013, 12, 265-286 10.1038/nrd3955
-
(2013)
Nat. Rev. Drug Discovery
, vol.12
, pp. 265-286
-
-
Chen, J.F.1
Eltzschig, H.K.2
Fredholm, B.B.3
-
20
-
-
0036084754
-
Cardiac overexpression of A1-adenosine receptor protects intact mice against myocardial infarction
-
Yang, Z.; Cerniway, R. J.; Byford, A. M.; Berr, S. S.; French, B. A.; Matherne, G. P. Cardiac overexpression of A1-adenosine receptor protects intact mice against myocardial infarction Am. J. Physiol Heart Circ Physiol 2002, 282, H949-955 10.1152/ajpheart.00741.2001
-
(2002)
Am. J. Physiol Heart Circ Physiol
, vol.282
, pp. H949-955
-
-
Yang, Z.1
Cerniway, R.J.2
Byford, A.M.3
Berr, S.S.4
French, B.A.5
Matherne, G.P.6
-
21
-
-
84861961427
-
Structural basis for allosteric regulation of GPCRs by sodium ions
-
Liu, W.; Chun, E.; Thompson, A. A.; Chubukov, P.; Xu, F.; Katritch, V.; Han, G. W.; Roth, C. B.; Heitman, L. H.; IJzerman, A. P.; Cherezov, V.; Stevens, R. C. Structural basis for allosteric regulation of GPCRs by sodium ions Science 2012, 337, 232-236 10.1126/science.1219218
-
(2012)
Science
, vol.337
, pp. 232-236
-
-
Liu, W.1
Chun, E.2
Thompson, A.A.3
Chubukov, P.4
Xu, F.5
Katritch, V.6
Han, G.W.7
Roth, C.B.8
Heitman, L.H.9
Ijzerman, A.P.10
Cherezov, V.11
Stevens, R.C.12
-
22
-
-
80054868459
-
Ligand discovery from a dopamine D3 receptor homology model and crystal structure
-
Carlsson, J.; Coleman, R. G.; Setola, V.; Irwin, J. J.; Fan, H.; Schlessinger, A.; Sali, A.; Roth, B. L.; Shoichet, B. K. Ligand discovery from a dopamine D3 receptor homology model and crystal structure Nat. Chem. Biol. 2011, 7, 769-778 10.1038/nchembio.662
-
(2011)
Nat. Chem. Biol.
, vol.7
, pp. 769-778
-
-
Carlsson, J.1
Coleman, R.G.2
Setola, V.3
Irwin, J.J.4
Fan, H.5
Schlessinger, A.6
Sali, A.7
Roth, B.L.8
Shoichet, B.K.9
-
23
-
-
78149496978
-
Structure based prediction of subtype-selectivity for adenosine receptor antagonists
-
Katritch, V.; Kufareva, I.; Abagyan, R. Structure based prediction of subtype-selectivity for adenosine receptor antagonists Neuropharmacology 2011, 60, 108-115 10.1016/j.neuropharm.2010.07.009
-
(2011)
Neuropharmacology
, vol.60
, pp. 108-115
-
-
Katritch, V.1
Kufareva, I.2
Abagyan, R.3
-
24
-
-
33749578940
-
Statistical potential for assessment and prediction of protein structures
-
Shen, M. Y.; Sali, A. Statistical potential for assessment and prediction of protein structures Protein Sci. 2006, 15, 2507-2524 10.1110/ps.062416606
-
(2006)
Protein Sci.
, vol.15
, pp. 2507-2524
-
-
Shen, M.Y.1
Sali, A.2
-
25
-
-
84864264343
-
Directory of useful decoys, enhanced (DUD-E): Better ligands and decoys for better benchmarking
-
Mysinger, M. M.; Carchia, M.; Irwin, J. J.; Shoichet, B. K. Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking J. Med. Chem. 2012, 55, 6582-6594 10.1021/jm300687e
-
(2012)
J. Med. Chem.
, vol.55
, pp. 6582-6594
-
-
Mysinger, M.M.1
Carchia, M.2
Irwin, J.J.3
Shoichet, B.K.4
-
26
-
-
23844444239
-
Hierarchical docking of databases of multiple ligand conformations
-
Lorber, D. M.; Shoichet, B. K. Hierarchical docking of databases of multiple ligand conformations Curr. Top. Med. Chem. 2005, 5, 739-749 10.2174/1568026054637683
-
(2005)
Curr. Top. Med. Chem.
, vol.5
, pp. 739-749
-
-
Lorber, D.M.1
Shoichet, B.K.2
-
27
-
-
77957222180
-
Rapid context-dependent ligand desolvation in molecular docking
-
Mysinger, M. M.; Shoichet, B. K. Rapid context-dependent ligand desolvation in molecular docking J. Chem. Inf. Model. 2010, 50, 1561-1573 10.1021/ci100214a
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1561-1573
-
-
Mysinger, M.M.1
Shoichet, B.K.2
-
29
-
-
84864199587
-
ZINC - A free tool to discover chemistry for biology
-
Irwin, J. J.; Sterling, T.; Mysinger, M. M.; Bolstad, E. S.; Coleman, R. G. ZINC-A free tool to discover chemistry for biology J. Chem. Inf. Model. 2012, 52, 1757-1768 10.1021/ci3001277
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 1757-1768
-
-
Irwin, J.J.1
Sterling, T.2
Mysinger, M.M.3
Bolstad, E.S.4
Coleman, R.G.5
-
30
-
-
84859460667
-
Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4
-
Mysinger, M. M.; Weiss, D. R.; Ziarek, J. J.; Gravel, S.; Doak, A. K.; Karpiak, J.; Heveker, N.; Shoichet, B. K.; Volkman, B. F. Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4 Proc. Natl. Acad. Sci. U. S. A. 2012, 109, 5517-5522 10.1073/pnas.1120431109
-
(2012)
Proc. Natl. Acad. Sci. U. S. A.
, vol.109
, pp. 5517-5522
-
-
Mysinger, M.M.1
Weiss, D.R.2
Ziarek, J.J.3
Gravel, S.4
Doak, A.K.5
Karpiak, J.6
Heveker, N.7
Shoichet, B.K.8
Volkman, B.F.9
-
31
-
-
77950571108
-
New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
-
Baell, J. B.; Holloway, G. A. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays J. Med. Chem. 2010, 53, 2719-2740 10.1021/jm901137j
-
(2010)
J. Med. Chem.
, vol.53
, pp. 2719-2740
-
-
Baell, J.B.1
Holloway, G.A.2
-
32
-
-
84893307473
-
The role of ligand efficiency metrics in drug discovery
-
Hopkins, A. L.; Keseru, G. M.; Leeson, P. D.; Rees, D. C.; Reynolds, C. H. The role of ligand efficiency metrics in drug discovery Nat. Rev. Drug Discovery 2014, 13, 105-121 10.1038/nrd4163
-
(2014)
Nat. Rev. Drug Discovery
, vol.13
, pp. 105-121
-
-
Hopkins, A.L.1
Keseru, G.M.2
Leeson, P.D.3
Rees, D.C.4
Reynolds, C.H.5
-
33
-
-
77956021620
-
Similarity-potency trees: A method to search for SAR information in compound data sets and derive SAR rules
-
Wawer, M.; Bajorath, J. Similarity-potency trees: a method to search for SAR information in compound data sets and derive SAR rules J. Chem. Inf. Model. 2010, 50, 1395-1409 10.1021/ci100197b
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1395-1409
-
-
Wawer, M.1
Bajorath, J.2
-
34
-
-
1642556811
-
Structure-activity relationships of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists
-
Jung, K. Y.; Kim, S. K.; Gao, Z. G.; Gross, A. S.; Melman, N.; Jacobson, K. A.; Kim, Y. C. Structure-activity relationships of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists Bioorg. Med. Chem. 2004, 12, 613-623 10.1016/j.bmc.2003.10.041
-
(2004)
Bioorg. Med. Chem.
, vol.12
, pp. 613-623
-
-
Jung, K.Y.1
Kim, S.K.2
Gao, Z.G.3
Gross, A.S.4
Melman, N.5
Jacobson, K.A.6
Kim, Y.C.7
-
35
-
-
0035282632
-
Thiazole and thiadiazole analogues as a novel class of adenosine receptor antagonists
-
van Muijlwijk-Koezen, J. E.; Timmerman, H.; Vollinga, R. C.; Kunzel, J. F. V. D.; de Groote, M.; Visser, S.; Ijzerman, A. P. Thiazole and thiadiazole analogues as a novel class of adenosine receptor antagonists J. Med. Chem. 2001, 44, 749-762 10.1021/jm0003945
-
(2001)
J. Med. Chem.
, vol.44
, pp. 749-762
-
-
Van Muijlwijk-Koezen, J.E.1
Timmerman, H.2
Vollinga, R.C.3
Kunzel, J.F.V.D.4
De Groote, M.5
Visser, S.6
Ijzerman, A.P.7
-
36
-
-
0035817228
-
Substituted 4-phenyl-2-(phenylcarboxamido)-1,3-thiazole derivatives as antagonists for the adenosine A(1) receptor
-
van Tilburg, E. W.; van der Klein, P. A.; de Groote, M.; Beukers, M. W.; IJzerman, A. P. Substituted 4-phenyl-2-(phenylcarboxamido)-1,3-thiazole derivatives as antagonists for the adenosine A(1) receptor Bioorg. Med. Chem. Lett. 2001, 11, 2017-2019 10.1016/S0960-894X(01)00356-0
-
(2001)
Bioorg. Med. Chem. Lett.
, vol.11
, pp. 2017-2019
-
-
Van Tilburg, E.W.1
Van Der Klein, P.A.2
De Groote, M.3
Beukers, M.W.4
Ijzerman, A.P.5
-
37
-
-
0037075142
-
Synthesis, biological activity, and molecular modeling investigation of new pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine derivatives as human A(3) adenosine receptor antagonists
-
Baraldi, P. G.; Cacciari, B.; Moro, S.; Spalluto, G.; Pastorin, G.; Da Ros, T.; Klotz, K. N.; Varani, K.; Gessi, S.; Borea, P. A. Synthesis, biological activity, and molecular modeling investigation of new pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine derivatives as human A(3) adenosine receptor antagonists J. Med. Chem. 2002, 45, 770-780 10.1021/jm0109614
-
(2002)
J. Med. Chem.
, vol.45
, pp. 770-780
-
-
Baraldi, P.G.1
Cacciari, B.2
Moro, S.3
Spalluto, G.4
Pastorin, G.5
Da Ros, T.6
Klotz, K.N.7
Varani, K.8
Gessi, S.9
Borea, P.A.10
-
38
-
-
84925392495
-
Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A2A Adenosine Receptor
-
Rodriguez, D.; Gao, Z. G.; Moss, S. M.; Jacobson, K. A.; Carlsson, J. Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A2A Adenosine Receptor J. Chem. Inf. Model. 2015, 55, 550-563 10.1021/ci500639g
-
(2015)
J. Chem. Inf. Model.
, vol.55
, pp. 550-563
-
-
Rodriguez, D.1
Gao, Z.G.2
Moss, S.M.3
Jacobson, K.A.4
Carlsson, J.5
-
39
-
-
77952050479
-
Structure-based discovery of A2A adenosine receptor ligands
-
Carlsson, J.; Yoo, L.; Gao, Z.-G.; Irwin, J. J.; Shoichet, B. K.; Jacobson, K. A. Structure-based discovery of A2A adenosine receptor ligands J. Med. Chem. 2010, 53, 3748-3755 10.1021/jm100240h
-
(2010)
J. Med. Chem.
, vol.53
, pp. 3748-3755
-
-
Carlsson, J.1
Yoo, L.2
Gao, Z.-G.3
Irwin, J.J.4
Shoichet, B.K.5
Jacobson, K.A.6
-
40
-
-
84904550271
-
Increasing chemical space coverage by combining empirical and computational fragment screens
-
Barelier, S.; Eidam, O.; Fish, I.; Hollander, J.; Figaroa, F.; Nachane, R.; Irwin, J. J.; Shoichet, B. K.; Siegal, G. Increasing chemical space coverage by combining empirical and computational fragment screens ACS Chem. Biol. 2014, 9, 1528-1535 10.1021/cb5001636
-
(2014)
ACS Chem. Biol.
, vol.9
, pp. 1528-1535
-
-
Barelier, S.1
Eidam, O.2
Fish, I.3
Hollander, J.4
Figaroa, F.5
Nachane, R.6
Irwin, J.J.7
Shoichet, B.K.8
Siegal, G.9
-
41
-
-
84873344962
-
From heptahelical bundle to hits from the Haystack: Structure-based virtual screening for GPCR ligands
-
Kooistra, A. J.; Roumen, L.; Leurs, R.; de Esch, I. J.; de Graaf, C. From heptahelical bundle to hits from the Haystack: structure-based virtual screening for GPCR ligands Methods Enzymol. 2013, 522, 279-336 10.1016/B978-0-12-407865-9.00015-7
-
(2013)
Methods Enzymol.
, vol.522
, pp. 279-336
-
-
Kooistra, A.J.1
Roumen, L.2
Leurs, R.3
De Esch, I.J.4
De Graaf, C.5
-
42
-
-
84869840124
-
Limits of ligand selectivity from docking to models: In silico screening for A(1) adenosine receptor antagonists
-
Kolb, P.; Phan, K.; Gao, Z. G.; Marko, A. C.; Sali, A.; Jacobson, K. A. Limits of ligand selectivity from docking to models: in silico screening for A(1) adenosine receptor antagonists PLoS One 2012, 7, e49910 10.1371/journal.pone.0049910
-
(2012)
PLoS One
, vol.7
, pp. e49910
-
-
Kolb, P.1
Phan, K.2
Gao, Z.G.3
Marko, A.C.4
Sali, A.5
Jacobson, K.A.6
-
43
-
-
84905730759
-
Structure-based Discovery of Selective Serotonin 5-HT1B Ligands
-
Rodríguez, D.; Brea, J.; Loza, M. I.; Carlsson, J. Structure-based Discovery of Selective Serotonin 5-HT1B Ligands Structure 2014, 22, 1140-1151 10.1016/j.str.2014.05.017
-
(2014)
Structure
, vol.22
, pp. 1140-1151
-
-
Rodríguez, D.1
Brea, J.2
Loza, M.I.3
Carlsson, J.4
-
44
-
-
41949132916
-
Flexible ligand docking to multiple receptor conformations: A practical alternative
-
Totrov, M.; Abagyan, R. Flexible ligand docking to multiple receptor conformations: a practical alternative Curr. Opin. Struct. Biol. 2008, 18, 178-184 10.1016/j.sbi.2008.01.004
-
(2008)
Curr. Opin. Struct. Biol.
, vol.18
, pp. 178-184
-
-
Totrov, M.1
Abagyan, R.2
-
45
-
-
77649204282
-
Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists
-
Katritch, V.; Jaakola, V. P.; Lane, J. R.; Lin, J.; Ijzerman, A. P.; Yeager, M.; Kufareva, I.; Stevens, R. C.; Abagyan, R. Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists J. Med. Chem. 2010, 53, 1799-1809 10.1021/jm901647p
-
(2010)
J. Med. Chem.
, vol.53
, pp. 1799-1809
-
-
Katritch, V.1
Jaakola, V.P.2
Lane, J.R.3
Lin, J.4
Ijzerman, A.P.5
Yeager, M.6
Kufareva, I.7
Stevens, R.C.8
Abagyan, R.9
-
46
-
-
84860505658
-
New insights from structural biology into the druggability of G protein-coupled receptors
-
Mason, J. S.; Bortolato, A.; Congreve, M.; Marshall, F. H. New insights from structural biology into the druggability of G protein-coupled receptors Trends Pharmacol. Sci. 2012, 33, 249-260 10.1016/j.tips.2012.02.005
-
(2012)
Trends Pharmacol. Sci.
, vol.33
, pp. 249-260
-
-
Mason, J.S.1
Bortolato, A.2
Congreve, M.3
Marshall, F.H.4
-
47
-
-
84858034356
-
Discovery of 1,2,4-triazine derivatives as adenosine A(2A) antagonists using structure based drug design
-
Congreve, M.; Andrews, S. P.; Dore, A. S.; Hollenstein, K.; Hurrell, E.; Langmead, C. J.; Mason, J. S.; Ng, I. W.; Tehan, B.; Zhukov, A.; Weir, M.; Marshall, F. H. Discovery of 1,2,4-triazine derivatives as adenosine A(2A) antagonists using structure based drug design J. Med. Chem. 2012, 55, 1898-1903 10.1021/jm201376w
-
(2012)
J. Med. Chem.
, vol.55
, pp. 1898-1903
-
-
Congreve, M.1
Andrews, S.P.2
Dore, A.S.3
Hollenstein, K.4
Hurrell, E.5
Langmead, C.J.6
Mason, J.S.7
Ng, I.W.8
Tehan, B.9
Zhukov, A.10
Weir, M.11
Marshall, F.H.12
-
48
-
-
84862192766
-
ChEMBL: A large-scale bioactivity database for drug discovery
-
Gaulton, A.; Bellis, L. J.; Bento, A. P.; Chambers, J.; Davies, M.; Hersey, A.; Light, Y.; McGlinchey, S.; Michalovich, D.; Al-Lazikani, B.; Overington, J. P. ChEMBL: a large-scale bioactivity database for drug discovery Nucleic Acids Res. 2012, 40, D1100-1107 10.1093/nar/gkr777
-
(2012)
Nucleic Acids Res.
, vol.40
, pp. D1100-1107
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
Chambers, J.4
Davies, M.5
Hersey, A.6
Light, Y.7
McGlinchey, S.8
Michalovich, D.9
Al-Lazikani, B.10
Overington, J.P.11
-
49
-
-
79960637446
-
Selectivity of kinase inhibitor fragments
-
Bamborough, P.; Brown, M. J.; Christopher, J. A.; Chung, C. W.; Mellor, G. W. Selectivity of kinase inhibitor fragments J. Med. Chem. 2011, 54, 5131-5143 10.1021/jm200349b
-
(2011)
J. Med. Chem.
, vol.54
, pp. 5131-5143
-
-
Bamborough, P.1
Brown, M.J.2
Christopher, J.A.3
Chung, C.W.4
Mellor, G.W.5
-
50
-
-
33751076241
-
Deconstructing fragment-based inhibitor discovery
-
Babaoglu, K.; Shoichet, B. K. Deconstructing fragment-based inhibitor discovery Nat. Chem. Biol. 2006, 2, 720-723 10.1038/nchembio831
-
(2006)
Nat. Chem. Biol.
, vol.2
, pp. 720-723
-
-
Babaoglu, K.1
Shoichet, B.K.2
-
51
-
-
42449090264
-
PROMALS3D: A tool for multiple protein sequence and structure alignments
-
Pei, J.; Kim, B. H.; Grishin, N. V. PROMALS3D: a tool for multiple protein sequence and structure alignments Nucleic Acids Res. 2008, 36, 2295-2300 10.1093/nar/gkn072
-
(2008)
Nucleic Acids Res.
, vol.36
, pp. 2295-2300
-
-
Pei, J.1
Kim, B.H.2
Grishin, N.V.3
-
52
-
-
0027136282
-
Comparative protein modelling by satisfaction of spatial restraints
-
Sali, A.; Blundell, T. L. Comparative protein modelling by satisfaction of spatial restraints J. Mol. Biol. 1993, 234, 779-815 10.1006/jmbi.1993.1626
-
(1993)
J. Mol. Biol.
, vol.234
, pp. 779-815
-
-
Sali, A.1
Blundell, T.L.2
-
53
-
-
0027385177
-
Matching chemistry and shape in molecular docking
-
Shoichet, B. K.; Kuntz, I. D. Matching chemistry and shape in molecular docking Protein Eng., Des. Sel. 1993, 6, 723-732 10.1093/protein/6.7.723
-
(1993)
Protein Eng., Des. Sel.
, vol.6
, pp. 723-732
-
-
Shoichet, B.K.1
Kuntz, I.D.2
-
54
-
-
84986486656
-
A rapid finite difference algorithm, utilizing successive over-relaxation to solve the Poisson-Boltzmann equation
-
Nicholls, A.; Honig, B. A rapid finite difference algorithm, utilizing successive over-relaxation to solve the Poisson-Boltzmann equation J. Comput. Chem. 1991, 12, 435-445 10.1002/jcc.540120405
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 435-445
-
-
Nicholls, A.1
Honig, B.2
-
55
-
-
0021757436
-
A new force field for molecular mechanical simulation of nucleic acids and proteins
-
Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Profeta, S.; Weiner, P. A new force field for molecular mechanical simulation of nucleic acids and proteins J. Am. Chem. Soc. 1984, 106, 765-784 10.1021/ja00315a051
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 765-784
-
-
Weiner, S.J.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagona, G.6
Profeta, S.7
Weiner, P.8
-
56
-
-
84953326061
-
-
version 5.11.4; ChemAxon: Budapest
-
JChem, version 5.11.4; ChemAxon: Budapest, 2012.
-
(2012)
JChem
-
-
-
57
-
-
0033788831
-
Influence of receptor number on functional responses elicited by agonists acting at the human adenosine A(1) receptor: Evidence for signaling pathway-dependent changes in agonist potency and relative intrinsic activity
-
Cordeaux, Y.; Briddon, S. J.; Megson, A. E.; McDonnell, J.; Dickenson, J. M.; Hill, S. J. Influence of receptor number on functional responses elicited by agonists acting at the human adenosine A(1) receptor: evidence for signaling pathway-dependent changes in agonist potency and relative intrinsic activity Mol. Pharmacol. 2000, 58, 1075-1084 10.1124/mol.58.5.1075
-
(2000)
Mol. Pharmacol.
, vol.58
, pp. 1075-1084
-
-
Cordeaux, Y.1
Briddon, S.J.2
Megson, A.E.3
McDonnell, J.4
Dickenson, J.M.5
Hill, S.J.6
-
58
-
-
84857399127
-
Highly potent and selective fluorescent antagonists of the human adenosine A(3) receptor based on the 1,2,4-triazolo[4,3-a]quinoxalin-1-one scaffold
-
Vernall, A. J.; Stoddart, L. A.; Briddon, S. J.; Hill, S. J.; Kellam, B. Highly potent and selective fluorescent antagonists of the human adenosine A(3) receptor based on the 1,2,4-triazolo[4,3-a]quinoxalin-1-one scaffold J. Med. Chem. 2012, 55, 1771-1782 10.1021/jm201722y
-
(2012)
J. Med. Chem.
, vol.55
, pp. 1771-1782
-
-
Vernall, A.J.1
Stoddart, L.A.2
Briddon, S.J.3
Hill, S.J.4
Kellam, B.5
-
59
-
-
84905028134
-
Effect of a toggle switch mutation in TM6 of the human adenosine A(3) receptor on Gi protein-dependent signalling and Gi-independent receptor internalization
-
Stoddart, L. A.; Kellam, B.; Briddon, S. J.; Hill, S. J. Effect of a toggle switch mutation in TM6 of the human adenosine A(3) receptor on Gi protein-dependent signalling and Gi-independent receptor internalization Br. J. Pharmacol. 2014, 171, 3827-3844 10.1111/bph.12739
-
(2014)
Br. J. Pharmacol.
, vol.171
, pp. 3827-3844
-
-
Stoddart, L.A.1
Kellam, B.2
Briddon, S.J.3
Hill, S.J.4
-
60
-
-
84864417097
-
New chromene scaffolds for adenosine A(2A) receptors: Synthesis, pharmacology and structure-activity relationships
-
Areias, F.; Costa, M.; Castro, M.; Brea, J.; Gregori-Puigjane, E.; Proenca, M. F.; Mestres, J.; Loza, M. I. New chromene scaffolds for adenosine A(2A) receptors: synthesis, pharmacology and structure-activity relationships Eur. J. Med. Chem. 2012, 54, 303-310 10.1016/j.ejmech.2012.05.009
-
(2012)
Eur. J. Med. Chem.
, vol.54
, pp. 303-310
-
-
Areias, F.1
Costa, M.2
Castro, M.3
Brea, J.4
Gregori-Puigjane, E.5
Proenca, M.F.6
Mestres, J.7
Loza, M.I.8
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